4-(3-azidopropylsulfonyl)oxane

C8H15N3O3S — CID 62989781

IUPAC4-(3-azidopropylsulfonyl)oxane
SMILES[N-]=[N+]=NCCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H15N3O3S/c9-11-10-4-1-7-15(12,13)8-2-5-14-6-3-8/h8H,1-7H2
InChIKeyIFHQLCQNJRDCAH-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.28
Rot. Bonds5

About 4-(3-azidopropylsulfonyl)oxane

4-(3-azidopropylsulfonyl)oxane (PubChem CID 62989781) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(3-azidopropylsulfonyl)oxane.

Molecular Properties

Compound Name4-(3-azidopropylsulfonyl)oxane
PubChem CID62989781
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name4-(3-azidopropylsulfonyl)oxane
SMILES[N-]=[N+]=NCCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C8H15N3O3S/c9-11-10-4-1-7-15(12,13)8-2-5-14-6-3-8/h8H,1-7H2
InChIKeyIFHQLCQNJRDCAH-UHFFFAOYSA-N
XLogP1.28
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidopropylsulfonyl)oxane?
The IUPAC name of 4-(3-azidopropylsulfonyl)oxane (CID 62989781) is 4-(3-azidopropylsulfonyl)oxane.
What is the SMILES notation for 4-(3-azidopropylsulfonyl)oxane?
The canonical SMILES for 4-(3-azidopropylsulfonyl)oxane is [N-]=[N+]=NCCCS(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-(3-azidopropylsulfonyl)oxane?
The InChIKey is IFHQLCQNJRDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S/c9-11-10-4-1-7-15(12,13)8-2-5-14-6-3-8/h8H,1-7H2.
What are the key properties of 4-(3-azidopropylsulfonyl)oxane?
4-(3-azidopropylsulfonyl)oxane has a molecular weight of 233.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylsulfonyl)oxane is sourced from PubChem (CID 62989781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).